GENERAL INFO

Title: 000096487
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64273
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 10 Br 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -527.444144912 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0005 2.4357 0.0001 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6267 -110.2133 -92.5746 0.0056 -0.0004 -0.0011

JOB |

Energies

Energy Value Units
SCF Done: -527.444144912 Eh
Zero-point correction 0.185811 Eh
Thermal correction to Energy 0.198467 Eh
Thermal correction to Enthalpy 0.199411 Eh
Thermal correction to Gibbs Free Energy 0.142783 Eh
Sum of electronic and zero-point Energies -527.258334 Eh
Sum of electronic and thermal Energies -527.245678 Eh
Sum of electronic and thermal Enthalpies -527.244733 Eh
Sum of electronic and thermal Free Energies -527.301362 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 2.4357 0.0001 2.4357

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.6266 -107.2014 -92.5746 0.0027 -0.0004 -0.0009

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